GENERAL INFO
| Title: | Methoprene_CONF244_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349825 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C7 | 1.421191 |
| O1 | C14 | 1.397365 |
| O2 | C20 | 1.434379 |
| O2 | C19 | 1.337522 |
| O3 | C19 | 1.206135 |
| C4 | H23 | 1.093163 |
| C4 | H24 | 1.094171 |
| C4 | C6 | 1.523901 |
| C4 | C5 | 1.525300 |
| C5 | C7 | 1.536436 |
| C5 | H25 | 1.096102 |
| C5 | H26 | 1.094350 |
| C6 | C8 | 1.529068 |
| C6 | H27 | 1.095227 |
| C6 | H28 | 1.096492 |
| C7 | C10 | 1.530362 |
| C7 | C11 | 1.524641 |
| C8 | C12 | 1.524315 |
| C8 | C9 | 1.543385 |
| C8 | H29 | 1.096206 |
| C9 | H30 | 1.093543 |
| C9 | H31 | 1.093243 |
| C9 | C13 | 1.492761 |
| C10 | H33 | 1.090495 |
| C10 | H32 | 1.091241 |
| C10 | H34 | 1.090851 |
| C11 | H35 | 1.089781 |
| C11 | H37 | 1.090629 |
| C11 | H36 | 1.090474 |
| C12 | H40 | 1.091272 |
| C12 | H38 | 1.090981 |
| C12 | H39 | 1.091606 |
| C13 | H41 | 1.085665 |
| C13 | C15 | 1.335225 |
| C14 | H43 | 1.095698 |
| C14 | H42 | 1.097825 |
| C14 | H44 | 1.089780 |
| C15 | H45 | 1.086640 |
| C15 | C16 | 1.461780 |
| C16 | C17 | 1.497269 |
| C16 | C18 | 1.347160 |
| C17 | H46 | 1.092102 |
| C17 | H47 | 1.082499 |
| C17 | H48 | 1.091481 |
| C18 | H49 | 1.083836 |
| C18 | C19 | 1.471770 |
| C20 | C21 | 1.516151 |
| C20 | C22 | 1.518479 |
| C20 | H50 | 1.093142 |
| C21 | H52 | 1.090915 |
| C21 | H53 | 1.090089 |
| C21 | H51 | 1.089861 |
| C22 | H54 | 1.090579 |
| C22 | H56 | 1.091056 |
| C22 | H55 | 1.088605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26849140 | Eh |
| Nuclear Repulsion | 1816.97965717 | Eh |
| Electronic Energy | -2787.24814857 | Eh |
| One Electron Energy | -4925.81376111 | Eh |
| Two Electron Energy | 2138.56561253 | Eh |
| Potential Energy | -1935.91585242 | Eh |
| Kinetic Energy | 965.64736102 | Eh |
| Virial Ratio | 2.00478553 | |
| Dispersion correction | -0.025711300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.09593 | 17.59568 | -0.50025 |
| y | 5.11443 | -5.51534 | -0.40092 |
| z | 3.81496 | -3.32883 | 0.48613 |
| μ [Debye] | 2.04501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.2684914 | Eh |
| Final Single Point Energy | -970.2942027 | |
| Nuclear Repulsion | 1816.97965717 | Eh |
| Dispersion correction | -0.025711300 | Eh |
Report data
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